Record Information
Version1.0
Creation date2010-04-08 22:08:27 UTC
Update date2018-05-28 23:21:37 UTC
Primary IDFDB009181
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namecis- and trans-Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetate
DescriptionIt is used as a food additive .
CAS Number6290-17-1
Structure
Thumb
Synonyms
SynonymSource
cis- And trans-ethyl 2,4-dimethyl-1,3-dioxolane-2-acetic acidGenerator
1,3-Dioxolane-2-acetic acid, 2,4-dimethyl-, ethyl esterHMDB
Acetoacetic acid, ethyl ester, 1,2-propylene ketalHMDB
Ethyl (2,4-dimethyl-1,3-dioxolan-2-yl)acetateHMDB
Ethyl 2, 4-dimethyl-1,3-dioxolane-2-acetateHMDB
Ethyl 2,4-dimethyl-1,3-dioxolane-2-acetateHMDB
Ethyl acetoacetate propylene glycol ketalHMDB
Ethyl dimethyl dioxolane acetateHMDB
ethyl (2,4-dimethyl-1,3-dioxolan-2-yl)acetatebiospider
Predicted Properties
PropertyValueSource
Water Solubility35 g/LALOGPS
logP0.74ALOGPS
logP1.11ChemAxon
logS-0.73ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area44.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.57 m³·mol⁻¹ChemAxon
Polarizability19.72 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H16O4
IUPAC nameethyl 2-(2,4-dimethyl-1,3-dioxolan-2-yl)acetate
InChI IdentifierInChI=1S/C9H16O4/c1-4-11-8(10)5-9(3)12-6-7(2)13-9/h7H,4-6H2,1-3H3
InChI KeyGSIXJEIRJVOUFB-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)CC1(C)OCC(C)O1
Average Molecular Weight188.2209
Monoisotopic Molecular Weight188.104859
Classification
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Ketal
  • Fatty acid ester
  • Meta-dioxolane
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ufr-7900000000-63474ed11fc6a85e1451View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-a1aea8d7e3c043dc2694View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4900000000-c5f6870581fd024b2501View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00tg-9100000000-0824cc156e115e291813View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000l-2900000000-9d8ea61e3f3ba1722560View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kp-4900000000-1d8b7aa9667f46bf2abaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01t9-7900000000-67446b8db35780acf915View in MoNA
ChemSpider ID86088
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID95392
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32200
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS ID662
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005421
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fresh
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
licorice
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference